REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1xz2_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.100 176.094 0.010 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 2 L N 3.882 125.119 121.223 0.023 0.000 2.360 2 L HA 0.522 4.862 4.340 -0.001 0.000 0.276 2 L C 1.044 177.927 176.870 0.021 0.000 1.121 2 L CA 0.276 55.138 54.840 0.036 0.000 0.845 2 L CB 1.317 43.415 42.059 0.065 0.000 1.143 2 L HN 0.886 nan 8.230 nan 0.000 0.452 3 S N 2.798 118.507 115.700 0.015 0.000 2.669 3 S HA 0.416 4.886 4.470 -0.001 0.000 0.270 3 S C -1.927 172.677 174.600 0.006 0.000 1.225 3 S CA -1.298 56.906 58.200 0.007 0.000 0.991 3 S CB 1.405 64.606 63.200 0.002 0.000 0.987 3 S HN 0.368 nan 8.310 nan 0.000 0.552 4 P HA -0.043 nan 4.420 nan 0.000 0.215 4 P C 1.616 178.913 177.300 -0.004 0.000 1.153 4 P CA 1.949 65.048 63.100 -0.001 0.000 0.853 4 P CB -0.317 31.381 31.700 -0.002 0.000 0.788 5 A N 0.084 122.902 122.820 -0.004 0.000 1.917 5 A HA -0.258 4.062 4.320 -0.001 0.000 0.219 5 A C 2.034 179.614 177.584 -0.007 0.000 1.182 5 A CA 2.242 54.275 52.037 -0.006 0.000 0.633 5 A CB -1.486 17.510 19.000 -0.006 0.000 0.819 5 A HN 0.114 nan 8.150 nan 0.000 0.448 6 D N -0.218 120.181 120.400 -0.002 0.000 2.097 6 D HA -0.133 4.507 4.640 -0.001 0.000 0.195 6 D C 1.964 178.254 176.300 -0.017 0.000 0.989 6 D CA 1.564 55.565 54.000 0.002 0.000 0.827 6 D CB -0.296 40.518 40.800 0.023 0.000 0.966 6 D HN 0.548 nan 8.370 nan 0.000 0.456 7 K N 0.115 120.506 120.400 -0.015 0.000 2.057 7 K HA -0.061 4.259 4.320 -0.001 0.000 0.207 7 K C 2.233 178.805 176.600 -0.047 0.000 1.049 7 K CA 1.132 57.397 56.287 -0.038 0.000 0.931 7 K CB -0.257 32.233 32.500 -0.017 0.000 0.714 7 K HN 0.014 nan 8.250 nan 0.000 0.440 8 T N 1.601 116.140 114.554 -0.026 0.000 2.684 8 T HA -0.126 4.223 4.350 -0.001 0.000 0.267 8 T C 1.604 176.293 174.700 -0.019 0.000 1.036 8 T CA 1.545 63.633 62.100 -0.019 0.000 1.148 8 T CB -0.282 68.579 68.868 -0.011 0.000 0.863 8 T HN 0.199 nan 8.240 nan 0.000 0.436 9 N N 0.774 119.462 118.700 -0.020 0.000 2.084 9 N HA -0.057 4.682 4.740 -0.001 0.000 0.190 9 N C 1.973 177.472 175.510 -0.018 0.000 1.030 9 N CA 0.774 53.816 53.050 -0.013 0.000 0.849 9 N CB -0.845 37.635 38.487 -0.012 0.000 1.012 9 N HN 0.198 nan 8.380 nan 0.000 0.423 10 V N 1.514 121.384 119.914 -0.074 0.000 2.343 10 V HA -0.190 3.929 4.120 -0.001 0.000 0.247 10 V C 2.092 178.140 176.094 -0.078 0.000 1.051 10 V CA 1.487 63.693 62.300 -0.157 0.000 1.036 10 V CB -0.371 31.177 31.823 -0.460 0.000 0.654 10 V HN 0.317 nan 8.190 nan 0.000 0.451 11 K N 0.108 120.469 120.400 -0.065 0.000 2.148 11 K HA -0.074 4.245 4.320 -0.001 0.000 0.204 11 K C 2.227 178.859 176.600 0.054 0.000 1.050 11 K CA 1.344 57.632 56.287 0.001 0.000 0.942 11 K CB -0.302 32.188 32.500 -0.016 0.000 0.724 11 K HN 0.497 nan 8.250 nan 0.000 0.446 12 A N 1.263 124.106 122.820 0.038 0.000 1.898 12 A HA 0.025 4.345 4.320 -0.001 0.000 0.214 12 A C 2.326 179.951 177.584 0.069 0.000 1.183 12 A CA 1.422 53.486 52.037 0.044 0.000 0.622 12 A CB -0.488 18.529 19.000 0.029 0.000 0.824 12 A HN 0.284 nan 8.150 nan 0.000 0.444 13 A N -1.462 121.414 122.820 0.094 0.000 1.873 13 A HA -0.154 4.166 4.320 -0.001 0.000 0.215 13 A C 2.143 179.821 177.584 0.157 0.000 1.186 13 A CA 1.237 53.353 52.037 0.131 0.000 0.616 13 A CB -0.918 18.184 19.000 0.170 0.000 0.823 13 A HN 0.798 nan 8.150 nan 0.000 0.442 14 W N 0.786 122.083 121.300 -0.006 0.000 2.392 14 W HA -0.119 4.541 4.660 -0.001 0.000 0.279 14 W C 2.051 178.579 176.519 0.014 0.000 1.225 14 W CA 1.261 58.609 57.345 0.005 0.000 1.233 14 W CB -0.220 29.214 29.460 -0.043 0.000 1.122 14 W HN 0.414 nan 8.180 nan 0.000 0.561 15 G N 0.769 109.622 108.800 0.090 0.000 2.408 15 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.217 15 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.217 15 G C 1.529 176.402 174.900 -0.046 0.000 1.150 15 G CA 0.687 45.797 45.100 0.018 0.000 0.776 15 G HN 0.033 nan 8.290 nan 0.000 0.542 16 K N 0.556 120.937 120.400 -0.031 0.000 2.217 16 K HA 0.074 4.393 4.320 -0.001 0.000 0.202 16 K C 2.533 179.092 176.600 -0.068 0.000 1.051 16 K CA 0.330 56.602 56.287 -0.025 0.000 0.952 16 K CB -0.801 31.707 32.500 0.013 0.000 0.736 16 K HN 0.293 nan 8.250 nan 0.000 0.453 17 V N 0.803 120.607 119.914 -0.184 0.000 2.255 17 V HA -0.205 3.914 4.120 -0.001 0.000 0.247 17 V C 1.894 177.790 176.094 -0.331 0.000 1.051 17 V CA 1.951 64.057 62.300 -0.324 0.000 1.018 17 V CB -1.279 30.078 31.823 -0.778 0.000 0.641 17 V HN 0.567 nan 8.190 nan 0.000 0.445 18 G N 0.186 108.784 108.800 -0.337 0.000 2.660 18 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.321 18 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.321 18 G C 1.128 175.871 174.900 -0.262 0.000 1.246 18 G CA 0.870 45.834 45.100 -0.226 0.000 1.000 18 G HN 1.232 nan 8.290 nan 0.000 0.550 19 A N -0.992 121.665 122.820 -0.271 0.000 2.209 19 A HA 0.281 4.600 4.320 -0.001 0.000 0.212 19 A C 1.767 179.070 177.584 -0.468 0.000 1.158 19 A CA 2.017 53.855 52.037 -0.332 0.000 0.742 19 A CB -0.409 18.385 19.000 -0.344 0.000 0.790 19 A HN 0.790 nan 8.150 nan 0.000 0.472 20 H N -1.224 117.579 119.070 -0.446 0.000 2.539 20 H HA 0.371 4.927 4.556 -0.001 0.000 0.269 20 H C 2.176 176.991 175.328 -0.854 0.000 0.980 20 H CA 0.426 56.064 56.048 -0.683 0.000 1.152 20 H CB 0.188 29.352 29.762 -0.997 0.000 1.407 20 H HN 0.499 nan 8.280 nan 0.000 0.564 21 A N 0.706 123.208 122.820 -0.530 0.000 1.903 21 A HA -0.240 4.080 4.320 -0.001 0.000 0.219 21 A C 2.647 180.138 177.584 -0.154 0.000 1.191 21 A CA 1.950 53.752 52.037 -0.391 0.000 0.638 21 A CB -1.283 17.599 19.000 -0.198 0.000 0.823 21 A HN 0.538 nan 8.150 nan 0.000 0.451 22 G N -0.965 107.766 108.800 -0.114 0.000 2.422 22 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.218 22 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.218 22 G C 1.473 176.363 174.900 -0.017 0.000 1.146 22 G CA 1.113 46.196 45.100 -0.029 0.000 0.769 22 G HN 0.710 nan 8.290 nan 0.000 0.547 23 E N -0.359 119.797 120.200 -0.074 0.000 2.051 23 E HA -0.155 4.194 4.350 -0.001 0.000 0.192 23 E C 2.088 178.772 176.600 0.140 0.000 0.991 23 E CA 0.833 57.235 56.400 0.004 0.000 0.799 23 E CB -0.341 29.332 29.700 -0.044 0.000 0.748 23 E HN 0.710 nan 8.360 nan 0.000 0.449 24 Y N -0.258 119.983 120.300 -0.099 0.000 2.224 24 Y HA -0.136 4.413 4.550 -0.001 0.000 0.289 24 Y C 2.519 178.408 175.900 -0.017 0.000 1.146 24 Y CA 0.101 58.141 58.100 -0.101 0.000 1.182 24 Y CB -0.264 38.099 38.460 -0.161 0.000 0.983 24 Y HN 0.256 nan 8.280 nan 0.000 0.524 25 G N 0.280 109.182 108.800 0.171 0.000 2.446 25 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.217 25 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.217 25 G C 1.856 176.789 174.900 0.054 0.000 1.168 25 G CA 1.045 46.211 45.100 0.109 0.000 0.771 25 G HN 0.444 nan 8.290 nan 0.000 0.551 26 A N 0.592 123.452 122.820 0.066 0.000 1.902 26 A HA -0.039 4.280 4.320 -0.001 0.000 0.217 26 A C 2.174 179.797 177.584 0.066 0.000 1.181 26 A CA 2.062 54.139 52.037 0.066 0.000 0.623 26 A CB -0.477 18.569 19.000 0.076 0.000 0.818 26 A HN 0.508 nan 8.150 nan 0.000 0.443 27 E N -0.084 120.166 120.200 0.083 0.000 2.077 27 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 27 E C 2.147 178.751 176.600 0.007 0.000 0.989 27 E CA 1.023 57.464 56.400 0.068 0.000 0.800 27 E CB -0.283 29.473 29.700 0.094 0.000 0.746 27 E HN 0.516 nan 8.360 nan 0.000 0.452 28 A N 1.211 124.029 122.820 -0.003 0.000 1.908 28 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 28 A C 2.223 179.730 177.584 -0.128 0.000 1.181 28 A CA 1.426 53.434 52.037 -0.048 0.000 0.627 28 A CB -0.761 18.233 19.000 -0.011 0.000 0.818 28 A HN 0.330 nan 8.150 nan 0.000 0.445 29 L N -1.091 120.033 121.223 -0.165 0.000 2.017 29 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 29 L C 2.690 179.288 176.870 -0.454 0.000 1.073 29 L CA 1.909 56.504 54.840 -0.409 0.000 0.745 29 L CB -0.516 41.380 42.059 -0.272 0.000 0.894 29 L HN 0.596 nan 8.230 nan 0.000 0.432 30 E N 0.308 120.455 120.200 -0.089 0.000 2.077 30 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 30 E C 2.357 178.956 176.600 -0.001 0.000 0.989 30 E CA 1.090 57.532 56.400 0.070 0.000 0.800 30 E CB 0.107 29.879 29.700 0.121 0.000 0.746 30 E HN 0.331 nan 8.360 nan 0.000 0.452 31 R N -0.078 120.387 120.500 -0.058 0.000 2.096 31 R HA -0.134 4.205 4.340 -0.001 0.000 0.235 31 R C 2.512 178.774 176.300 -0.063 0.000 1.127 31 R CA 1.704 57.764 56.100 -0.068 0.000 0.968 31 R CB -0.297 29.955 30.300 -0.080 0.000 0.861 31 R HN 0.340 nan 8.270 nan 0.000 0.440 32 M N -0.029 119.511 119.600 -0.100 0.000 2.077 32 M HA -0.154 4.326 4.480 -0.001 0.000 0.261 32 M C 1.416 177.742 176.300 0.043 0.000 1.070 32 M CA 1.777 57.073 55.300 -0.007 0.000 1.125 32 M CB -0.046 32.432 32.600 -0.202 0.000 1.339 32 M HN 0.002 nan 8.290 nan 0.000 0.409 33 F N 0.712 120.702 119.950 0.067 0.000 2.161 33 F HA -0.192 4.335 4.527 -0.000 0.000 0.300 33 F C 2.077 177.891 175.800 0.024 0.000 1.089 33 F CA 1.269 59.300 58.000 0.052 0.000 1.282 33 F CB -1.076 37.931 39.000 0.012 0.000 1.010 33 F HN 0.178 nan 8.300 nan 0.000 0.485 34 L N -1.651 119.658 121.223 0.144 0.000 2.162 34 L HA -0.102 4.237 4.340 -0.001 0.000 0.205 34 L C 2.375 179.198 176.870 -0.077 0.000 1.086 34 L CA 0.953 55.813 54.840 0.033 0.000 0.778 34 L CB -0.662 41.392 42.059 -0.008 0.000 0.928 34 L HN -0.012 nan 8.230 nan 0.000 0.446 35 S N -0.752 114.823 115.700 -0.207 0.000 2.395 35 S HA 0.059 4.528 4.470 -0.001 0.000 0.225 35 S C 0.377 174.534 174.600 -0.738 0.000 1.027 35 S CA 0.797 58.662 58.200 -0.558 0.000 0.965 35 S CB 0.051 62.729 63.200 -0.871 0.000 0.812 35 S HN 0.199 nan 8.310 nan 0.000 0.482 36 F N 0.712 120.714 119.950 0.087 0.000 2.686 36 F HA 0.383 4.910 4.527 -0.001 0.000 0.365 36 F C -2.356 173.526 175.800 0.136 0.000 1.196 36 F CA -2.091 55.968 58.000 0.098 0.000 1.198 36 F CB 1.395 40.450 39.000 0.092 0.000 1.454 36 F HN -0.052 nan 8.300 nan 0.000 0.539 37 P HA -0.151 nan 4.420 nan 0.000 0.222 37 P C 1.767 179.194 177.300 0.212 0.000 1.147 37 P CA 1.428 64.645 63.100 0.195 0.000 0.790 37 P CB -0.101 31.669 31.700 0.116 0.000 0.780 38 T N -3.715 110.969 114.554 0.217 0.000 2.929 38 T HA -0.145 4.205 4.350 -0.001 0.000 0.271 38 T C 1.660 176.516 174.700 0.259 0.000 1.085 38 T CA 1.805 64.018 62.100 0.189 0.000 1.125 38 T CB -1.766 67.201 68.868 0.166 0.000 0.874 38 T HN 0.228 nan 8.240 nan 0.000 0.494 39 T N 0.096 114.865 114.554 0.358 0.000 3.007 39 T HA 0.035 4.385 4.350 -0.001 0.000 0.270 39 T C 1.754 176.822 174.700 0.614 0.000 1.107 39 T CA 0.657 63.055 62.100 0.496 0.000 1.118 39 T CB -0.475 68.651 68.868 0.431 0.000 0.889 39 T HN 0.457 nan 8.240 nan 0.000 0.506 40 K N 1.345 122.007 120.400 0.436 0.000 2.362 40 K HA -0.040 4.280 4.320 -0.001 0.000 0.200 40 K C 2.550 179.270 176.600 0.199 0.000 1.046 40 K CA 1.421 57.871 56.287 0.271 0.000 0.952 40 K CB -0.406 32.134 32.500 0.067 0.000 0.753 40 K HN 0.684 nan 8.250 nan 0.000 0.466 41 T N -1.712 112.909 114.554 0.110 0.000 2.977 41 T HA -0.163 4.186 4.350 -0.001 0.000 0.271 41 T C 1.442 175.991 174.700 -0.252 0.000 1.105 41 T CA 0.938 62.968 62.100 -0.115 0.000 1.116 41 T CB -0.315 68.400 68.868 -0.254 0.000 0.878 41 T HN 0.208 nan 8.240 nan 0.000 0.509 42 Y N -0.004 120.315 120.300 0.031 0.000 2.466 42 Y HA 0.425 4.974 4.550 -0.001 0.000 0.272 42 Y C 0.364 175.967 175.900 -0.494 0.000 1.169 42 Y CA -0.877 57.084 58.100 -0.233 0.000 1.285 42 Y CB 0.079 38.337 38.460 -0.337 0.000 1.078 42 Y HN 0.231 nan 8.280 nan 0.000 0.523 43 F N -0.178 119.781 119.950 0.013 0.000 2.679 43 F HA 0.364 4.890 4.527 -0.001 0.000 0.354 43 F C -1.974 173.799 175.800 -0.045 0.000 1.423 43 F CA -2.428 55.451 58.000 -0.201 0.000 1.141 43 F CB 0.543 39.199 39.000 -0.573 0.000 1.168 43 F HN -0.111 nan 8.300 nan 0.000 0.530 44 P HA -0.155 nan 4.420 nan 0.000 0.223 44 P C 1.242 178.693 177.300 0.253 0.000 1.151 44 P CA 1.482 64.686 63.100 0.172 0.000 0.787 44 P CB -0.164 31.592 31.700 0.093 0.000 0.788 45 H N -2.804 116.337 119.070 0.119 0.000 2.539 45 H HA 0.218 4.773 4.556 -0.001 0.000 0.269 45 H C 0.362 175.904 175.328 0.358 0.000 0.980 45 H CA -0.716 55.445 56.048 0.189 0.000 1.152 45 H CB -1.118 28.743 29.762 0.166 0.000 1.407 45 H HN 0.128 nan 8.280 nan 0.000 0.564 46 F N 1.745 121.581 119.950 -0.190 0.000 2.397 46 F HA 0.168 4.694 4.527 -0.001 0.000 0.331 46 F C 0.389 176.127 175.800 -0.103 0.000 1.090 46 F CA -1.358 56.538 58.000 -0.174 0.000 1.065 46 F CB 1.369 40.261 39.000 -0.181 0.000 1.184 46 F HN 0.014 nan 8.300 nan 0.000 0.499 47 D N 3.275 123.685 120.400 0.016 0.000 2.316 47 D HA 0.181 4.820 4.640 -0.001 0.000 0.245 47 D C 0.082 176.374 176.300 -0.013 0.000 1.171 47 D CA 0.022 54.015 54.000 -0.012 0.000 0.856 47 D CB 0.708 41.480 40.800 -0.047 0.000 1.090 47 D HN 0.437 nan 8.370 nan 0.000 0.476 48 L N 2.741 123.944 121.223 -0.034 0.000 2.628 48 L HA 0.136 4.476 4.340 -0.001 0.000 0.229 48 L C 0.950 177.817 176.870 -0.004 0.000 1.137 48 L CA -0.361 54.427 54.840 -0.087 0.000 0.909 48 L CB -0.430 41.465 42.059 -0.274 0.000 1.137 48 L HN 0.379 nan 8.230 nan 0.000 0.470 49 S N -1.716 113.993 115.700 0.016 0.000 2.589 49 S HA -0.004 4.466 4.470 -0.001 0.000 0.265 49 S C 0.146 174.809 174.600 0.106 0.000 1.342 49 S CA -0.478 57.754 58.200 0.054 0.000 1.005 49 S CB 0.479 63.700 63.200 0.035 0.000 0.909 49 S HN 0.265 nan 8.310 nan 0.000 0.555 50 H N 0.601 119.683 119.070 0.021 0.000 3.004 50 H HA 0.374 4.930 4.556 -0.001 0.000 0.316 50 H C 1.536 176.876 175.328 0.020 0.000 1.014 50 H CA 1.074 57.139 56.048 0.028 0.000 1.454 50 H CB -0.335 29.440 29.762 0.022 0.000 1.472 50 H HN 1.197 nan 8.280 nan 0.000 0.571 51 G N 3.212 111.863 108.800 -0.248 0.000 2.157 51 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.248 51 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.248 51 G C 0.500 175.335 174.900 -0.108 0.000 0.979 51 G CA 0.417 45.356 45.100 -0.267 0.000 0.650 51 G HN 0.920 nan 8.290 nan 0.000 0.529 52 S N 0.153 115.824 115.700 -0.048 0.000 2.558 52 S HA 0.486 4.956 4.470 -0.001 0.000 0.293 52 S C 1.866 176.430 174.600 -0.059 0.000 1.292 52 S CA 0.773 58.943 58.200 -0.049 0.000 1.063 52 S CB 0.922 64.102 63.200 -0.033 0.000 0.831 52 S HN 1.672 nan 8.310 nan 0.000 0.499 53 A N 4.307 127.079 122.820 -0.081 0.000 1.968 53 A HA -0.032 4.288 4.320 -0.001 0.000 0.217 53 A C 2.139 179.655 177.584 -0.114 0.000 1.169 53 A CA 1.227 53.217 52.037 -0.078 0.000 0.638 53 A CB -0.539 18.417 19.000 -0.074 0.000 0.812 53 A HN 0.942 nan 8.150 nan 0.000 0.446 54 Q N -0.518 119.150 119.800 -0.220 0.000 2.079 54 Q HA -0.105 4.234 4.340 -0.001 0.000 0.200 54 Q C 2.103 177.962 176.000 -0.235 0.000 0.974 54 Q CA 1.640 57.182 55.803 -0.436 0.000 0.840 54 Q CB -0.252 27.915 28.738 -0.952 0.000 0.898 54 Q HN 0.492 nan 8.270 nan 0.000 0.430 55 V N 1.097 120.974 119.914 -0.061 0.000 2.358 55 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 55 V C 2.033 178.206 176.094 0.132 0.000 1.047 55 V CA 1.735 64.135 62.300 0.166 0.000 1.035 55 V CB -0.392 31.546 31.823 0.192 0.000 0.658 55 V HN 0.284 nan 8.190 nan 0.000 0.452 56 K N 0.147 120.581 120.400 0.057 0.000 2.057 56 K HA -0.124 4.195 4.320 -0.001 0.000 0.207 56 K C 2.247 178.883 176.600 0.059 0.000 1.049 56 K CA 1.512 57.826 56.287 0.046 0.000 0.931 56 K CB -0.653 31.853 32.500 0.011 0.000 0.714 56 K HN 0.558 nan 8.250 nan 0.000 0.440 57 G N 0.291 109.121 108.800 0.051 0.000 2.421 57 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.216 57 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.216 57 G C 1.342 176.348 174.900 0.177 0.000 1.171 57 G CA 1.116 46.264 45.100 0.079 0.000 0.775 57 G HN 0.327 nan 8.290 nan 0.000 0.543 58 H N 0.993 120.145 119.070 0.136 0.000 2.389 58 H HA 0.028 4.584 4.556 -0.001 0.000 0.299 58 H C 2.644 178.084 175.328 0.187 0.000 1.081 58 H CA 1.585 57.778 56.048 0.242 0.000 1.345 58 H CB -0.625 29.420 29.762 0.472 0.000 1.393 58 H HN 0.220 nan 8.280 nan 0.000 0.520 59 G N 0.312 109.149 108.800 0.062 0.000 2.422 59 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.218 59 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.218 59 G C 1.779 176.693 174.900 0.023 0.000 1.146 59 G CA 0.761 45.856 45.100 -0.008 0.000 0.769 59 G HN 0.434 nan 8.290 nan 0.000 0.547 60 K N 0.465 120.897 120.400 0.055 0.000 2.057 60 K HA -0.071 4.249 4.320 -0.001 0.000 0.207 60 K C 2.504 179.153 176.600 0.081 0.000 1.049 60 K CA 1.317 57.640 56.287 0.061 0.000 0.931 60 K CB -0.127 32.406 32.500 0.055 0.000 0.714 60 K HN 0.217 nan 8.250 nan 0.000 0.440 61 K N 0.042 120.503 120.400 0.102 0.000 2.057 61 K HA -0.096 4.224 4.320 -0.001 0.000 0.206 61 K C 1.995 178.654 176.600 0.100 0.000 1.050 61 K CA 1.320 57.685 56.287 0.129 0.000 0.935 61 K CB -0.024 32.609 32.500 0.221 0.000 0.715 61 K HN -0.018 nan 8.250 nan 0.000 0.439 62 V N 1.520 121.447 119.914 0.021 0.000 2.343 62 V HA -0.262 3.858 4.120 -0.001 0.000 0.247 62 V C 2.385 178.534 176.094 0.093 0.000 1.051 62 V CA 2.073 64.384 62.300 0.018 0.000 1.036 62 V CB -0.707 31.061 31.823 -0.091 0.000 0.654 62 V HN 0.360 nan 8.190 nan 0.000 0.451 63 A N -0.112 122.788 122.820 0.134 0.000 1.902 63 A HA -0.250 4.069 4.320 -0.001 0.000 0.217 63 A C 1.987 179.728 177.584 0.262 0.000 1.181 63 A CA 2.017 54.212 52.037 0.262 0.000 0.623 63 A CB -0.643 18.494 19.000 0.229 0.000 0.818 63 A HN 0.528 nan 8.150 nan 0.000 0.443 64 D N 0.017 120.519 120.400 0.171 0.000 2.178 64 D HA -0.031 4.608 4.640 -0.001 0.000 0.201 64 D C 2.159 178.534 176.300 0.124 0.000 0.980 64 D CA 1.380 55.470 54.000 0.150 0.000 0.842 64 D CB -0.330 40.537 40.800 0.112 0.000 0.948 64 D HN 0.439 nan 8.370 nan 0.000 0.472 65 A N 0.442 123.323 122.820 0.102 0.000 1.898 65 A HA -0.074 4.245 4.320 -0.001 0.000 0.216 65 A C 2.352 179.951 177.584 0.024 0.000 1.181 65 A CA 0.708 52.784 52.037 0.065 0.000 0.620 65 A CB -0.656 18.384 19.000 0.067 0.000 0.819 65 A HN 0.193 nan 8.150 nan 0.000 0.442 66 L N -0.754 120.468 121.223 -0.001 0.000 2.046 66 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 66 L C 2.765 179.489 176.870 -0.243 0.000 1.077 66 L CA 1.698 56.446 54.840 -0.154 0.000 0.747 66 L CB -0.925 40.952 42.059 -0.304 0.000 0.896 66 L HN 0.324 nan 8.230 nan 0.000 0.432 67 T N -0.595 113.937 114.554 -0.037 0.000 2.720 67 T HA -0.209 4.141 4.350 -0.001 0.000 0.268 67 T C 1.708 176.449 174.700 0.068 0.000 1.037 67 T CA 1.824 63.977 62.100 0.089 0.000 1.144 67 T CB -0.323 68.753 68.868 0.346 0.000 0.864 67 T HN 0.275 nan 8.240 nan 0.000 0.444 68 N N 1.164 119.920 118.700 0.093 0.000 2.166 68 N HA -0.022 4.718 4.740 -0.001 0.000 0.186 68 N C 1.868 177.478 175.510 0.167 0.000 1.019 68 N CA 1.348 54.484 53.050 0.143 0.000 0.856 68 N CB -0.401 38.135 38.487 0.082 0.000 0.993 68 N HN 0.370 nan 8.380 nan 0.000 0.426 69 A N -0.207 122.662 122.820 0.080 0.000 1.902 69 A HA -0.058 4.262 4.320 -0.001 0.000 0.217 69 A C 2.376 180.059 177.584 0.165 0.000 1.181 69 A CA 1.509 53.614 52.037 0.114 0.000 0.623 69 A CB -0.807 18.231 19.000 0.064 0.000 0.818 69 A HN 0.167 nan 8.150 nan 0.000 0.443 70 V N -0.158 119.785 119.914 0.048 0.000 2.358 70 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 70 V C 3.035 179.119 176.094 -0.016 0.000 1.047 70 V CA 1.829 64.081 62.300 -0.081 0.000 1.035 70 V CB -1.191 30.461 31.823 -0.285 0.000 0.658 70 V HN 0.604 nan 8.190 nan 0.000 0.452 71 A N -0.628 122.209 122.820 0.027 0.000 1.933 71 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 71 A C 1.539 179.010 177.584 -0.189 0.000 1.175 71 A CA 1.688 53.694 52.037 -0.052 0.000 0.628 71 A CB -0.575 18.417 19.000 -0.014 0.000 0.814 71 A HN 0.732 nan 8.150 nan 0.000 0.444 72 H N -1.710 117.373 119.070 0.021 0.000 2.507 72 H HA 0.333 4.889 4.556 -0.001 0.000 0.281 72 H C 1.038 176.385 175.328 0.032 0.000 1.160 72 H CA 0.153 56.215 56.048 0.022 0.000 0.981 72 H CB 0.492 30.266 29.762 0.020 0.000 1.665 72 H HN 0.136 nan 8.280 nan 0.000 0.554 73 V N 0.078 120.051 119.914 0.098 0.000 2.720 73 V HA -0.204 3.916 4.120 -0.001 0.000 0.256 73 V C 1.135 177.277 176.094 0.081 0.000 1.082 73 V CA 2.055 64.419 62.300 0.108 0.000 1.101 73 V CB 0.077 31.942 31.823 0.070 0.000 0.693 73 V HN 0.584 nan 8.190 nan 0.000 0.479 74 D N -0.477 119.958 120.400 0.059 0.000 2.349 74 D HA 0.048 4.688 4.640 -0.001 0.000 0.215 74 D C 0.426 176.755 176.300 0.049 0.000 1.016 74 D CA 0.673 54.698 54.000 0.043 0.000 0.870 74 D CB 0.361 41.176 40.800 0.025 0.000 0.917 74 D HN 0.538 nan 8.370 nan 0.000 0.524 75 D N 0.007 120.451 120.400 0.074 0.000 3.060 75 D HA 0.136 4.776 4.640 -0.001 0.000 0.326 75 D C 1.153 177.488 176.300 0.058 0.000 1.253 75 D CA -0.142 53.895 54.000 0.062 0.000 0.737 75 D CB 0.008 40.850 40.800 0.071 0.000 1.260 75 D HN -0.173 nan 8.370 nan 0.000 0.542 76 M N 0.127 119.752 119.600 0.041 0.000 2.117 76 M HA 0.002 4.482 4.480 -0.001 0.000 0.262 76 M C -0.839 175.447 176.300 -0.023 0.000 1.065 76 M CA 1.518 56.825 55.300 0.013 0.000 1.114 76 M CB -0.829 31.766 32.600 -0.009 0.000 1.361 76 M HN 0.119 nan 8.290 nan 0.000 0.408 77 P HA -0.123 nan 4.420 nan 0.000 0.219 77 P C 0.777 178.062 177.300 -0.025 0.000 1.146 77 P CA 1.210 64.291 63.100 -0.033 0.000 0.808 77 P CB -0.153 31.531 31.700 -0.027 0.000 0.779 78 N N -1.023 117.665 118.700 -0.019 0.000 2.336 78 N HA 0.024 4.764 4.740 -0.001 0.000 0.177 78 N C 1.682 177.160 175.510 -0.053 0.000 1.018 78 N CA 1.038 54.074 53.050 -0.023 0.000 0.878 78 N CB -0.478 38.003 38.487 -0.010 0.000 0.997 78 N HN 0.008 nan 8.380 nan 0.000 0.433 79 A N 0.949 123.721 122.820 -0.080 0.000 1.972 79 A HA -0.002 4.317 4.320 -0.001 0.000 0.219 79 A C 1.884 179.403 177.584 -0.108 0.000 1.169 79 A CA 0.950 52.885 52.037 -0.170 0.000 0.635 79 A CB -0.351 18.512 19.000 -0.228 0.000 0.810 79 A HN 0.217 nan 8.150 nan 0.000 0.446 80 L N -1.083 120.103 121.223 -0.062 0.000 2.769 80 L HA 0.129 4.469 4.340 -0.001 0.000 0.240 80 L C 2.166 179.026 176.870 -0.016 0.000 1.163 80 L CA 0.269 55.086 54.840 -0.039 0.000 0.962 80 L CB 0.088 42.115 42.059 -0.053 0.000 1.258 80 L HN 0.357 nan 8.230 nan 0.000 0.513 81 S N 1.014 116.704 115.700 -0.018 0.000 2.372 81 S HA -0.286 4.183 4.470 -0.001 0.000 0.227 81 S C 2.204 176.819 174.600 0.025 0.000 1.044 81 S CA 1.928 60.129 58.200 0.001 0.000 1.050 81 S CB 0.092 63.291 63.200 -0.000 0.000 0.901 81 S HN 0.557 nan 8.310 nan 0.000 0.447 82 A N 0.971 123.808 122.820 0.028 0.000 1.902 82 A HA 0.036 4.355 4.320 -0.001 0.000 0.217 82 A C 2.206 179.838 177.584 0.080 0.000 1.181 82 A CA 1.346 53.413 52.037 0.050 0.000 0.623 82 A CB -0.699 18.327 19.000 0.043 0.000 0.818 82 A HN 0.562 nan 8.150 nan 0.000 0.443 83 L N 0.365 121.644 121.223 0.094 0.000 2.056 83 L HA -0.170 4.170 4.340 -0.001 0.000 0.207 83 L C 3.047 180.052 176.870 0.225 0.000 1.078 83 L CA 1.613 56.563 54.840 0.184 0.000 0.749 83 L CB -0.490 41.663 42.059 0.157 0.000 0.901 83 L HN 0.635 nan 8.230 nan 0.000 0.433 84 S N -1.227 114.530 115.700 0.094 0.000 2.402 84 S HA -0.181 4.289 4.470 -0.001 0.000 0.229 84 S C 1.528 176.151 174.600 0.039 0.000 1.021 84 S CA 1.170 59.406 58.200 0.060 0.000 0.974 84 S CB -0.323 62.870 63.200 -0.010 0.000 0.800 84 S HN 0.355 nan 8.310 nan 0.000 0.484 85 D N 1.553 121.973 120.400 0.033 0.000 2.097 85 D HA 0.006 4.646 4.640 -0.001 0.000 0.197 85 D C 1.913 178.206 176.300 -0.012 0.000 0.984 85 D CA 0.938 54.938 54.000 -0.000 0.000 0.826 85 D CB -0.576 40.293 40.800 0.115 0.000 0.973 85 D HN 0.362 nan 8.370 nan 0.000 0.460 86 L N 0.471 121.730 121.223 0.059 0.000 2.042 86 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 86 L C 2.013 178.850 176.870 -0.055 0.000 1.076 86 L CA 1.938 56.787 54.840 0.015 0.000 0.749 86 L CB -0.511 41.559 42.059 0.019 0.000 0.893 86 L HN 0.061 nan 8.230 nan 0.000 0.432 87 H N -1.001 118.080 119.070 0.017 0.000 2.357 87 H HA 0.062 4.617 4.556 -0.001 0.000 0.301 87 H C 2.149 177.400 175.328 -0.129 0.000 1.082 87 H CA 1.449 57.540 56.048 0.072 0.000 1.342 87 H CB -0.267 29.655 29.762 0.267 0.000 1.389 87 H HN 0.490 nan 8.280 nan 0.000 0.511 88 A N -0.149 122.562 122.820 -0.181 0.000 1.929 88 A HA -0.128 4.192 4.320 -0.001 0.000 0.216 88 A C 1.395 178.644 177.584 -0.559 0.000 1.176 88 A CA 1.579 53.215 52.037 -0.670 0.000 0.628 88 A CB -0.355 18.294 19.000 -0.585 0.000 0.816 88 A HN 0.573 nan 8.150 nan 0.000 0.444 89 H N -2.803 116.180 119.070 -0.145 0.000 2.750 89 H HA 0.233 4.789 4.556 -0.001 0.000 0.263 89 H C 1.872 177.138 175.328 -0.103 0.000 0.964 89 H CA 0.602 56.581 56.048 -0.114 0.000 1.205 89 H CB 0.690 30.413 29.762 -0.065 0.000 1.454 89 H HN 0.221 nan 8.280 nan 0.000 0.503 90 K N 0.702 121.090 120.400 -0.021 0.000 2.431 90 K HA 0.144 4.464 4.320 -0.001 0.000 0.213 90 K C 1.737 178.284 176.600 -0.089 0.000 1.258 90 K CA 0.165 56.424 56.287 -0.047 0.000 0.845 90 K CB 0.136 32.610 32.500 -0.044 0.000 1.498 90 K HN 0.144 nan 8.250 nan 0.000 0.451 91 L N 0.965 122.109 121.223 -0.132 0.000 2.027 91 L HA 0.023 4.363 4.340 -0.001 0.000 0.206 91 L C 0.551 177.389 176.870 -0.054 0.000 1.074 91 L CA 0.851 55.608 54.840 -0.138 0.000 0.745 91 L CB -0.363 41.534 42.059 -0.271 0.000 0.898 91 L HN 0.292 nan 8.230 nan 0.000 0.433 92 R N -0.380 120.072 120.500 -0.079 0.000 3.264 92 R HA -0.133 4.207 4.340 -0.001 0.000 0.251 92 R C -0.731 175.652 176.300 0.138 0.000 0.971 92 R CA -0.208 55.842 56.100 -0.084 0.000 0.658 92 R CB -1.939 28.310 30.300 -0.085 0.000 1.095 92 R HN 0.081 nan 8.270 nan 0.000 0.443 93 V N 1.195 121.219 119.914 0.184 0.000 2.555 93 V HA 0.012 4.131 4.120 -0.001 0.000 0.286 93 V C 1.127 177.387 176.094 0.278 0.000 1.044 93 V CA -0.202 62.071 62.300 -0.044 0.000 1.026 93 V CB 1.327 32.955 31.823 -0.325 0.000 0.981 93 V HN 0.232 nan 8.190 nan 0.000 0.480 94 D N 6.609 127.149 120.400 0.235 0.000 2.458 94 D HA 0.038 4.677 4.640 -0.001 0.000 0.243 94 D C -1.588 174.854 176.300 0.237 0.000 1.146 94 D CA -1.156 53.008 54.000 0.274 0.000 0.877 94 D CB 1.890 42.845 40.800 0.258 0.000 1.176 94 D HN 0.270 nan 8.370 nan 0.000 0.461 95 P HA -0.181 nan 4.420 nan 0.000 0.218 95 P C 1.524 178.926 177.300 0.169 0.000 1.146 95 P CA 0.936 64.102 63.100 0.110 0.000 0.813 95 P CB 0.069 31.685 31.700 -0.140 0.000 0.778 96 V N -2.703 117.271 119.914 0.100 0.000 2.490 96 V HA -0.227 3.892 4.120 -0.001 0.000 0.250 96 V C 1.848 177.960 176.094 0.029 0.000 1.061 96 V CA 1.918 64.247 62.300 0.048 0.000 1.064 96 V CB -1.486 30.357 31.823 0.032 0.000 0.670 96 V HN 0.101 nan 8.190 nan 0.000 0.461 97 N N 0.367 119.085 118.700 0.030 0.000 2.309 97 N HA -0.060 4.679 4.740 -0.001 0.000 0.182 97 N C 1.634 177.051 175.510 -0.156 0.000 1.018 97 N CA 1.795 54.790 53.050 -0.091 0.000 0.876 97 N CB -0.388 37.986 38.487 -0.188 0.000 0.972 97 N HN 0.611 nan 8.380 nan 0.000 0.434 98 F N 1.878 121.765 119.950 -0.105 0.000 2.171 98 F HA -0.071 4.455 4.527 -0.001 0.000 0.300 98 F C 2.319 178.061 175.800 -0.096 0.000 1.090 98 F CA 1.012 58.947 58.000 -0.109 0.000 1.293 98 F CB -0.050 38.861 39.000 -0.147 0.000 1.013 98 F HN -0.058 nan 8.300 nan 0.000 0.486 99 K N 0.273 120.712 120.400 0.065 0.000 2.097 99 K HA -0.122 4.198 4.320 -0.001 0.000 0.205 99 K C 1.946 178.515 176.600 -0.052 0.000 1.050 99 K CA 1.184 57.470 56.287 -0.002 0.000 0.938 99 K CB -0.346 32.128 32.500 -0.043 0.000 0.718 99 K HN 0.303 nan 8.250 nan 0.000 0.442 100 L N 0.451 121.582 121.223 -0.153 0.000 2.056 100 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 100 L C 2.381 179.217 176.870 -0.056 0.000 1.078 100 L CA 0.505 55.175 54.840 -0.283 0.000 0.749 100 L CB -0.458 41.311 42.059 -0.482 0.000 0.901 100 L HN 0.146 nan 8.230 nan 0.000 0.433 101 L N -0.572 120.617 121.223 -0.058 0.000 2.093 101 L HA -0.115 4.225 4.340 -0.001 0.000 0.208 101 L C 2.559 179.441 176.870 0.020 0.000 1.085 101 L CA 1.637 56.455 54.840 -0.036 0.000 0.755 101 L CB -0.529 41.473 42.059 -0.096 0.000 0.904 101 L HN 0.068 nan 8.230 nan 0.000 0.435 102 S N -1.127 114.600 115.700 0.045 0.000 2.359 102 S HA -0.279 4.190 4.470 -0.001 0.000 0.224 102 S C 1.945 176.621 174.600 0.127 0.000 1.035 102 S CA 1.472 59.722 58.200 0.083 0.000 1.018 102 S CB -0.637 62.611 63.200 0.080 0.000 0.876 102 S HN 0.760 nan 8.310 nan 0.000 0.448 103 H N 0.713 119.813 119.070 0.051 0.000 2.319 103 H HA -0.106 4.450 4.556 -0.001 0.000 0.297 103 H C 2.108 177.491 175.328 0.092 0.000 1.097 103 H CA 1.814 57.914 56.048 0.086 0.000 1.285 103 H CB -0.830 28.983 29.762 0.086 0.000 1.368 103 H HN 0.383 nan 8.280 nan 0.000 0.495 104 C N -0.123 119.144 119.300 -0.054 0.000 2.435 104 C HA -0.000 4.459 4.460 -0.001 0.000 0.279 104 C C 2.997 177.926 174.990 -0.102 0.000 1.321 104 C CA 0.632 59.575 59.018 -0.126 0.000 1.752 104 C CB -1.111 26.626 27.740 -0.005 0.000 1.959 104 C HN 0.543 nan 8.230 nan 0.000 0.500 105 L N 0.104 121.315 121.223 -0.021 0.000 2.056 105 L HA -0.137 4.202 4.340 -0.001 0.000 0.207 105 L C 2.556 179.435 176.870 0.015 0.000 1.078 105 L CA 1.334 56.196 54.840 0.037 0.000 0.749 105 L CB -0.469 41.661 42.059 0.118 0.000 0.901 105 L HN 0.366 nan 8.230 nan 0.000 0.433 106 L N -1.183 120.048 121.223 0.013 0.000 2.017 106 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 106 L C 2.537 179.264 176.870 -0.239 0.000 1.073 106 L CA 0.985 55.827 54.840 0.004 0.000 0.745 106 L CB -0.575 41.556 42.059 0.121 0.000 0.894 106 L HN 0.080 nan 8.230 nan 0.000 0.432 107 V N -0.427 119.317 119.914 -0.283 0.000 2.287 107 V HA -0.307 3.812 4.120 -0.001 0.000 0.248 107 V C 2.574 178.473 176.094 -0.326 0.000 1.053 107 V CA 2.409 64.507 62.300 -0.338 0.000 1.027 107 V CB -0.771 30.846 31.823 -0.342 0.000 0.646 107 V HN 0.490 nan 8.190 nan 0.000 0.447 108 T N 0.325 114.736 114.554 -0.239 0.000 2.708 108 T HA -0.154 4.196 4.350 -0.001 0.000 0.266 108 T C 1.889 176.418 174.700 -0.284 0.000 1.037 108 T CA 1.651 63.624 62.100 -0.211 0.000 1.146 108 T CB -0.318 68.475 68.868 -0.124 0.000 0.865 108 T HN 0.291 nan 8.240 nan 0.000 0.435 109 L N 0.698 121.759 121.223 -0.270 0.000 2.046 109 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 109 L C 3.047 179.628 176.870 -0.481 0.000 1.077 109 L CA 1.239 55.916 54.840 -0.272 0.000 0.747 109 L CB -0.685 41.350 42.059 -0.039 0.000 0.896 109 L HN 0.245 nan 8.230 nan 0.000 0.432 110 A N 0.049 122.332 122.820 -0.894 0.000 1.908 110 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 110 A C 2.450 179.699 177.584 -0.557 0.000 1.181 110 A CA 1.880 53.227 52.037 -1.151 0.000 0.627 110 A CB -0.741 17.480 19.000 -1.298 0.000 0.818 110 A HN 0.422 nan 8.150 nan 0.000 0.445 111 A N -2.304 120.229 122.820 -0.478 0.000 2.119 111 A HA -0.084 4.236 4.320 -0.001 0.000 0.217 111 A C 1.880 179.135 177.584 -0.549 0.000 1.153 111 A CA 1.369 53.133 52.037 -0.455 0.000 0.692 111 A CB -0.566 18.151 19.000 -0.472 0.000 0.799 111 A HN 0.672 nan 8.150 nan 0.000 0.458 112 H N -1.701 117.147 119.070 -0.370 0.000 2.750 112 H HA 0.341 4.897 4.556 -0.001 0.000 0.263 112 H C -0.168 175.041 175.328 -0.198 0.000 0.964 112 H CA 0.335 56.183 56.048 -0.333 0.000 1.205 112 H CB 0.525 29.909 29.762 -0.630 0.000 1.454 112 H HN 0.299 nan 8.280 nan 0.000 0.503 113 L N 2.103 123.278 121.223 -0.080 0.000 2.637 113 L HA 0.223 4.563 4.340 -0.001 0.000 0.241 113 L C -1.907 174.975 176.870 0.019 0.000 1.398 113 L CA -1.417 53.422 54.840 -0.002 0.000 0.895 113 L CB 1.622 43.712 42.059 0.052 0.000 1.183 113 L HN -0.110 nan 8.230 nan 0.000 0.497 114 P HA -0.229 nan 4.420 nan 0.000 0.213 114 P C 1.615 178.954 177.300 0.064 0.000 1.170 114 P CA 1.692 64.800 63.100 0.013 0.000 0.902 114 P CB 0.421 32.113 31.700 -0.013 0.000 0.789 115 A N -0.517 122.333 122.820 0.049 0.000 1.930 115 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 115 A C 2.020 179.647 177.584 0.072 0.000 1.175 115 A CA 1.730 53.798 52.037 0.051 0.000 0.627 115 A CB -1.121 17.899 19.000 0.034 0.000 0.815 115 A HN 0.155 nan 8.150 nan 0.000 0.443 116 E N -1.511 118.745 120.200 0.093 0.000 2.299 116 E HA 0.088 4.437 4.350 -0.001 0.000 0.193 116 E C 0.279 176.965 176.600 0.145 0.000 0.998 116 E CA 0.019 56.480 56.400 0.102 0.000 0.851 116 E CB -0.113 29.646 29.700 0.098 0.000 0.795 116 E HN 0.531 nan 8.360 nan 0.000 0.492 117 F N 2.683 122.640 119.950 0.012 0.000 2.666 117 F HA 0.082 4.608 4.527 -0.000 0.000 0.362 117 F C 0.389 176.212 175.800 0.037 0.000 1.190 117 F CA -0.402 57.606 58.000 0.014 0.000 1.328 117 F CB -0.706 38.277 39.000 -0.028 0.000 1.682 117 F HN -0.182 nan 8.300 nan 0.000 0.623 118 T N 0.023 114.532 114.554 -0.074 0.000 2.788 118 T HA 0.216 4.566 4.350 -0.001 0.000 0.287 118 T C -1.534 173.074 174.700 -0.153 0.000 1.007 118 T CA -1.520 60.539 62.100 -0.068 0.000 1.005 118 T CB 1.053 69.901 68.868 -0.033 0.000 1.012 118 T HN 0.070 nan 8.240 nan 0.000 0.530 119 P HA -0.021 nan 4.420 nan 0.000 0.216 119 P C 1.601 178.837 177.300 -0.108 0.000 1.150 119 P CA 1.389 64.441 63.100 -0.080 0.000 0.837 119 P CB -0.310 31.363 31.700 -0.045 0.000 0.786 120 A N -0.718 122.053 122.820 -0.082 0.000 1.898 120 A HA -0.126 4.194 4.320 -0.001 0.000 0.216 120 A C 2.308 179.850 177.584 -0.071 0.000 1.181 120 A CA 1.646 53.642 52.037 -0.067 0.000 0.620 120 A CB -1.586 17.388 19.000 -0.043 0.000 0.819 120 A HN 0.039 nan 8.150 nan 0.000 0.442 121 V N -0.545 119.312 119.914 -0.095 0.000 2.453 121 V HA -0.256 3.864 4.120 -0.001 0.000 0.247 121 V C 2.377 178.398 176.094 -0.121 0.000 1.048 121 V CA 2.111 64.358 62.300 -0.088 0.000 1.049 121 V CB -1.048 30.727 31.823 -0.081 0.000 0.672 121 V HN 0.849 nan 8.190 nan 0.000 0.457 122 H N 0.391 119.180 119.070 -0.469 0.000 2.319 122 H HA -0.211 4.345 4.556 -0.000 0.000 0.299 122 H C 2.258 177.492 175.328 -0.157 0.000 1.092 122 H CA 1.530 57.261 56.048 -0.528 0.000 1.302 122 H CB 0.105 29.441 29.762 -0.710 0.000 1.373 122 H HN 0.418 nan 8.280 nan 0.000 0.497 123 A N 0.063 122.840 122.820 -0.071 0.000 1.902 123 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 123 A C 2.589 180.182 177.584 0.014 0.000 1.181 123 A CA 1.768 53.761 52.037 -0.072 0.000 0.623 123 A CB -0.694 18.247 19.000 -0.099 0.000 0.818 123 A HN 0.497 nan 8.150 nan 0.000 0.443 124 S N -0.175 115.538 115.700 0.021 0.000 2.368 124 S HA -0.047 4.422 4.470 -0.001 0.000 0.224 124 S C 1.828 176.501 174.600 0.121 0.000 1.029 124 S CA 1.302 59.533 58.200 0.051 0.000 0.988 124 S CB -0.423 62.789 63.200 0.020 0.000 0.838 124 S HN 0.498 nan 8.310 nan 0.000 0.462 125 L N 1.143 122.451 121.223 0.142 0.000 2.046 125 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 125 L C 2.399 179.433 176.870 0.274 0.000 1.077 125 L CA 1.470 56.455 54.840 0.242 0.000 0.747 125 L CB -0.573 41.645 42.059 0.264 0.000 0.896 125 L HN 0.265 nan 8.230 nan 0.000 0.432 126 D N 0.171 120.708 120.400 0.228 0.000 2.104 126 D HA -0.203 4.437 4.640 -0.001 0.000 0.194 126 D C 2.167 178.541 176.300 0.122 0.000 0.994 126 D CA 1.414 55.525 54.000 0.186 0.000 0.830 126 D CB 0.155 41.054 40.800 0.165 0.000 0.959 126 D HN 0.108 nan 8.370 nan 0.000 0.452 127 K N -0.870 119.594 120.400 0.108 0.000 2.097 127 K HA -0.129 4.191 4.320 -0.001 0.000 0.206 127 K C 2.065 178.720 176.600 0.091 0.000 1.049 127 K CA 0.913 57.245 56.287 0.074 0.000 0.933 127 K CB -0.332 32.206 32.500 0.064 0.000 0.717 127 K HN 0.209 nan 8.250 nan 0.000 0.442 128 F N 1.910 121.861 119.950 0.002 0.000 2.102 128 F HA -0.159 4.367 4.527 -0.001 0.000 0.298 128 F C 1.724 177.509 175.800 -0.026 0.000 1.105 128 F CA 1.351 59.340 58.000 -0.017 0.000 1.239 128 F CB -0.301 38.690 39.000 -0.015 0.000 0.991 128 F HN -0.127 nan 8.300 nan 0.000 0.474 129 L N 0.012 121.159 121.223 -0.126 0.000 2.131 129 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 129 L C 2.763 179.523 176.870 -0.184 0.000 1.092 129 L CA 1.062 55.772 54.840 -0.216 0.000 0.759 129 L CB -1.169 40.897 42.059 0.011 0.000 0.903 129 L HN 0.290 nan 8.230 nan 0.000 0.435 130 A N -0.745 122.012 122.820 -0.105 0.000 1.930 130 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 130 A C 2.507 179.993 177.584 -0.163 0.000 1.175 130 A CA 1.875 53.850 52.037 -0.102 0.000 0.627 130 A CB -0.461 18.507 19.000 -0.053 0.000 0.815 130 A HN 0.355 nan 8.150 nan 0.000 0.443 131 S N -0.374 115.216 115.700 -0.184 0.000 2.368 131 S HA -0.110 4.360 4.470 -0.001 0.000 0.224 131 S C 1.871 176.310 174.600 -0.268 0.000 1.029 131 S CA 1.356 59.440 58.200 -0.193 0.000 0.988 131 S CB -0.390 62.726 63.200 -0.140 0.000 0.838 131 S HN 0.337 nan 8.310 nan 0.000 0.462 132 V N 1.681 121.357 119.914 -0.397 0.000 2.343 132 V HA -0.149 3.970 4.120 -0.001 0.000 0.247 132 V C 2.416 178.326 176.094 -0.306 0.000 1.051 132 V CA 1.797 63.867 62.300 -0.383 0.000 1.036 132 V CB -0.872 30.646 31.823 -0.507 0.000 0.654 132 V HN 0.419 nan 8.190 nan 0.000 0.451 133 S N -0.329 115.201 115.700 -0.284 0.000 2.368 133 S HA -0.209 4.260 4.470 -0.001 0.000 0.225 133 S C 2.101 176.401 174.600 -0.499 0.000 1.030 133 S CA 1.984 59.963 58.200 -0.368 0.000 0.999 133 S CB -0.443 62.627 63.200 -0.217 0.000 0.844 133 S HN 0.673 nan 8.310 nan 0.000 0.459 134 T N 2.031 116.380 114.554 -0.342 0.000 2.759 134 T HA -0.063 4.286 4.350 -0.001 0.000 0.269 134 T C 1.900 176.421 174.700 -0.298 0.000 1.042 134 T CA 1.189 63.106 62.100 -0.305 0.000 1.140 134 T CB -0.366 68.379 68.868 -0.206 0.000 0.864 134 T HN 0.183 nan 8.240 nan 0.000 0.455 135 V N 1.388 121.144 119.914 -0.263 0.000 2.358 135 V HA -0.057 4.063 4.120 -0.001 0.000 0.246 135 V C 2.420 178.373 176.094 -0.236 0.000 1.047 135 V CA 1.316 63.491 62.300 -0.208 0.000 1.035 135 V CB -0.587 31.137 31.823 -0.164 0.000 0.658 135 V HN 0.457 nan 8.190 nan 0.000 0.452 136 L N 0.678 121.700 121.223 -0.335 0.000 2.275 136 L HA -0.100 4.240 4.340 -0.001 0.000 0.215 136 L C 2.208 178.837 176.870 -0.403 0.000 1.119 136 L CA 1.847 56.472 54.840 -0.358 0.000 0.790 136 L CB -0.686 41.102 42.059 -0.452 0.000 0.919 136 L HN 0.595 nan 8.230 nan 0.000 0.443 137 T N -5.588 108.605 114.554 -0.603 0.000 3.092 137 T HA 0.038 4.388 4.350 -0.001 0.000 0.258 137 T C 1.685 176.155 174.700 -0.384 0.000 1.031 137 T CA 0.366 61.992 62.100 -0.790 0.000 0.925 137 T CB 0.179 68.357 68.868 -1.151 0.000 1.036 137 T HN 0.278 nan 8.240 nan 0.000 0.544 138 S N 1.926 117.498 115.700 -0.213 0.000 2.474 138 S HA 0.012 4.481 4.470 -0.001 0.000 0.235 138 S C 1.488 176.076 174.600 -0.019 0.000 0.997 138 S CA 0.291 58.422 58.200 -0.115 0.000 0.949 138 S CB -0.454 62.685 63.200 -0.102 0.000 0.766 138 S HN 0.590 nan 8.310 nan 0.000 0.517 139 K N -0.401 120.026 120.400 0.045 0.000 2.440 139 K HA 0.284 4.604 4.320 -0.001 0.000 0.206 139 K C 0.402 177.063 176.600 0.101 0.000 1.025 139 K CA -0.238 56.081 56.287 0.053 0.000 1.135 139 K CB -0.014 32.478 32.500 -0.014 0.000 0.856 139 K HN 0.417 nan 8.250 nan 0.000 0.502 140 Y N 2.043 122.287 120.300 -0.092 0.000 2.274 140 Y HA -0.225 4.325 4.550 -0.000 0.000 0.290 140 Y C 1.165 177.060 175.900 -0.007 0.000 1.145 140 Y CA 0.678 58.743 58.100 -0.060 0.000 1.203 140 Y CB 0.294 38.721 38.460 -0.055 0.000 0.984 140 Y HN 0.159 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.585 120.500 0.142 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.153 56.100 0.089 0.000 0.921 141 R CB 0.000 30.349 30.300 0.082 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535